Read gaussian input file?

hi all

I noticed that avogadro is able to read in gaussian output file. can it
read in its input file or is there a plan to do that? it will be
very helpful with preparing a gaussian job.

thanks!

Randy

Hi,

On Sun, May 12, 2013 at 9:55 AM, Randy Bin Lin mumuwenwu@gmail.com wrote:

hi all

I noticed that avogadro is able to read in gaussian output file. can it read in its input file or is there a plan to do that? it will be very helpful with preparing a gaussian job.

I have never liked the asymmetry, but we have no current plans to add
readers. One of the issues is the variability of the input files,
although it wouldn’t be that hard to add a reader to parse simple
input files. I remember speaking with Geoff about this many years ago
when I was a postdoc in his group about this - he may be able to
elaborate further.

Marcus

I’d like to second Randy’s comments, and add it’d be very nice if
Avogadro can read and write the coordinates section. Everything else is
relatively unimportant, in comparison.

Andrew Yeung
Donald J. Darensbourg Research Group
Department of Chemistry, Texas A&M University
3255 TAMU
College Station, TX 77843-3255

Tel: 979 845 4837
Fax: 979 845 0158

On 2013-05-14 9:50 AM, Marcus D. Hanwell wrote:

Hi,

On Sun, May 12, 2013 at 9:55 AM, Randy Bin Lin mumuwenwu@gmail.com wrote:

hi all

I noticed that avogadro is able to read in gaussian output file. can it read in its input file or is there a plan to do that? it will be very helpful with preparing a gaussian job.

I have never liked the asymmetry, but we have no current plans to add
readers. One of the issues is the variability of the input files,
although it wouldn’t be that hard to add a reader to parse simple
input files. I remember speaking with Geoff about this many years ago
when I was a postdoc in his group about this - he may be able to
elaborate further.

Marcus


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I’d like to second Randy’s comments, and add it’d be very nice if Avogadro can read and write the coordinates section. Everything else is
relatively unimportant, in comparison.

The problem, sadly, is the incredible diversity of formatting people use with Gaussian input files. In addition to Cartesian, we’d have to support z-matrix (with variables), scanning geometric variables, bonding, etc.

I gave up. Particularly in the context of a GUI, it’s very hard to handle. On a command-line, you could stop and complain bitterly about some wonky formatting, but people expect reading files in a GUI to “just work.”

I’m willing to listen to arguments – I certainly understand the utility. I’m just expecting there will be dozens of complaints of “bugs” with strange files.

-Geoff